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Molecule
Cis-1,2-Cyclohexanedicarboxylic Anhydride
CAS: 13149-00-3 · C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13149-00-3
- Molecular Formula
- C8H10O3
- Molecular Mass
- 154.16 g/mol
Identifiers
CAS Registry Number
13149-00-3
SMILES
O=C1OC(=O)[C@@H]2CCCC[C@H]12
InChI Key
MUTGBJKUEZFXGO-OLQVQODUNA-N
InChI
InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6+
Names and Synonyms
- Cis-1,2-Cyclohexanedicarboxylic Anhydride Systematic Name
- 1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel- Synonym
- 1,2-Cyclohexanedicarboxylic anhydride, cis- Synonym
- 1,3-Isobenzofurandione, hexahydro-, cis- Synonym
- rel-(3aR,7aS)-Hexahydro-1,3-isobenzofurandione Synonym
- cis-1,2-Cyclohexanedicarboxylic anhydride Synonym
- cis-Hexahydrophthalic anhydride Synonym
- cis-Cyclohexane-1,2-dicarboxylic acid anhydride Synonym
- rel-(3aR,7aS)-Hexahydroisobenzofuran-1,3-dione Synonym
- cis-1,2-Cyclohexanecarboxylic acid anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.16 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2CCCCC12 | CAS Common Chemistry |
| InChI | InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=MUTGBJKUEZFXGO-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 72.0-72.5 °C | CAS Common Chemistry |
| Name | cis-1,2-Cyclohexanedicarboxylic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 0.8761999999999999 | RDKit |
| 0.8762 | RDKit | |
| Molar Refractivity | 36.547000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 154.06299417999998 g/mol | RDKit |
| Boiling Point | 158-160 °C @ 17 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 154.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3.
